1-(4-{5-butyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-1H-imidazole

• ChemBase编号: 351696
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12C(N(CCc1[nH]cn2)CCCC)c1ccc(n2cncc2)cc1
• Canonical SMILES: CCCCN1CCc2c(C1c1ccc(cc1)n1cncc1)nc[nH]2
• InChI: InChI=1S/C19H23N5/c1-2-3-10-23-11-8-17-18(22-13-21-17)19(23)15-4-6-16(7-5-15)24-12-9-20-14-24/h4-7,9,12-14,19H,2-3,8,10-11H2,1H3,(H,21,22)
• InChIKey: WPYOVHSNSOTOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-butyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)-1H-imidazole
• IUPAC传统名: 1-(4-{5-butyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenyl)imidazole
• 别名: 5-butyl-4-[4-(1H-imidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.939178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41760173
• LogD (pH = 7.4): 2.3775785
• Log P: 2.6323254
• 摩尔折射率: 106.5107 cm^3
• 极化性: 37.446568 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5